dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate

C62H42BF13N2O6 — CID 155711240

IUPACdibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(C)=[N+]2C1=C(c1c(F)cc(OC(=O)CCCc3ccc4c5ccc(C(F)(F)F)c6c(C(F)(F)F)ccc(c7ccc(C(F)(F)F)c3c47)c65)cc1F)c1c(C)c(C(=O)OCc3ccccc3)c(C)n1[B-]2(F)F
InChIInChI=1S/C62H42BF13N2O6/c1-30-48(58(80)82-28-34-12-7-5-8-13-34)32(3)77-56(30)55(57-31(2)49(33(4)78(57)63(77,75)76)59(81)83-29-35-14-9-6-10-15-35)54-45(64)26-37(27-46(54)65)84-47(79)17-11-16-36-18-19-38-40-21-24-43(61(69,70)71)53-44(62(72,73)74)25-22-41(52(40)53)39-20-23-42(60(66,67)68)50(36)51(38)39/h5-10,12-15,18-27H,11,16-17,28-29H2,1-4H3
InChIKeyIDQLIGYAGSNHKL-UHFFFAOYSA-N
MW1168.81 g/mol
LogP16.32
Rot. Bonds12

About dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate

dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate (PubChem CID 155711240) has the molecular formula C62H42BF13N2O6 and a molecular weight of 1168.81 g/mol. Its IUPAC name is dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
PubChem CID155711240
Molecular FormulaC62H42BF13N2O6
Molecular Weight1168.81 g/mol
Exact Mass1168.29
IUPAC Namedibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(C)=[N+]2C1=C(c1c(F)cc(OC(=O)CCCc3ccc4c5ccc(C(F)(F)F)c6c(C(F)(F)F)ccc(c7ccc(C(F)(F)F)c3c47)c65)cc1F)c1c(C)c(C(=O)OCc3ccccc3)c(C)n1[B-]2(F)F
InChIInChI=1S/C62H42BF13N2O6/c1-30-48(58(80)82-28-34-12-7-5-8-13-34)32(3)77-56(30)55(57-31(2)49(33(4)78(57)63(77,75)76)59(81)83-29-35-14-9-6-10-15-35)54-45(64)26-37(27-46(54)65)84-47(79)17-11-16-36-18-19-38-40-21-24-43(61(69,70)71)53-44(62(72,73)74)25-22-41(52(40)53)39-20-23-42(60(66,67)68)50(36)51(38)39/h5-10,12-15,18-27H,11,16-17,28-29H2,1-4H3
InChIKeyIDQLIGYAGSNHKL-UHFFFAOYSA-N
XLogP16.32
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.81
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
The IUPAC name of dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate (CID 155711240) is dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate.
What is the SMILES notation for dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
The canonical SMILES for dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate is CC1=C(C(=O)OCc2ccccc2)C(C)=[N+]2C1=C(c1c(F)cc(OC(=O)CCCc3ccc4c5ccc(C(F)(F)F)c6c(C(F)(F)F)ccc(c7ccc(C(F)(F)F)c3c47)c65)cc1F)c1c(C)c(C(=O)OCc3ccccc3)c(C)n1[B-]2(F)F.
What is the InChIKey of dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
The InChIKey is IDQLIGYAGSNHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42BF13N2O6/c1-30-48(58(80)82-28-34-12-7-5-8-13-34)32(3)77-56(30)55(57-31(2)49(33(4)78(57)63(77,75)76)59(81)83-29-35-14-9-6-10-15-35)54-45(64)26-37(27-46(54)65)84-47(79)17-11-16-36-18-19-38-40-21-24-43(61(69,70)71)53-44(62(72,73)74)25-22-41(52(40)53)39-20-23-42(60(66,67)68)50(36)51(38)39/h5-10,12-15,18-27H,11,16-17,28-29H2,1-4H3.
What are the key properties of dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate?
dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate has a molecular weight of 1168.81 g/mol, XLogP of 16.32, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 8-[2,6-difluoro-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate is sourced from PubChem (CID 155711240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).